benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

C35H41N3O6S — CID 177458123

IUPACbenzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)/N=C2/NC(C)=C(C(=O)OCc3ccccc3)[C@@H]3CC[C@@H](CCOCc4ccccc4)N23)c(C)c1C
InChIInChI=1S/C35H41N3O6S/c1-23-20-31(42-5)24(2)25(3)33(23)45(40,41)37-35-36-26(4)32(34(39)44-22-28-14-10-7-11-15-28)30-17-16-29(38(30)35)18-19-43-21-27-12-8-6-9-13-27/h6-15,20,29-30H,16-19,21-22H2,1-5H3,(H,36,37)/t29-,30-/m0/s1
InChIKeyDVDSUCXOCXHDJA-KYJUHHDHSA-N
MW631.80 g/mol
LogP5.73
Rot. Bonds11

About benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 177458123) has the molecular formula C35H41N3O6S and a molecular weight of 631.80 g/mol. Its IUPAC name is benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID177458123
Molecular FormulaC35H41N3O6S
Molecular Weight631.80 g/mol
Exact Mass631.27
IUPAC Namebenzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)/N=C2/NC(C)=C(C(=O)OCc3ccccc3)[C@@H]3CC[C@@H](CCOCc4ccccc4)N23)c(C)c1C
InChIInChI=1S/C35H41N3O6S/c1-23-20-31(42-5)24(2)25(3)33(23)45(40,41)37-35-36-26(4)32(34(39)44-22-28-14-10-7-11-15-28)30-17-16-29(38(30)35)18-19-43-21-27-12-8-6-9-13-27/h6-15,20,29-30H,16-19,21-22H2,1-5H3,(H,36,37)/t29-,30-/m0/s1
InChIKeyDVDSUCXOCXHDJA-KYJUHHDHSA-N
XLogP5.73
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 90913461
benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195
benzyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101054
benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845828
benzyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844560
(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine
CID 11100714
benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846779
benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate
CID 11135977
3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 100918509
benzyl (4S)-4-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576089
3-O-benzyl 5-O-ethyl 2-cyclohexyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11799044
benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 987045

Frequently Asked Questions

What is the IUPAC name of benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 177458123) is benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is COc1cc(C)c(S(=O)(=O)/N=C2/NC(C)=C(C(=O)OCc3ccccc3)[C@@H]3CC[C@@H](CCOCc4ccccc4)N23)c(C)c1C.
What is the InChIKey of benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is DVDSUCXOCXHDJA-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H41N3O6S/c1-23-20-31(42-5)24(2)25(3)33(23)45(40,41)37-35-36-26(4)32(34(39)44-22-28-14-10-7-11-15-28)30-17-16-29(38(30)35)18-19-43-21-27-12-8-6-9-13-27/h6-15,20,29-30H,16-19,21-22H2,1-5H3,(H,36,37)/t29-,30-/m0/s1.
What are the key properties of benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 631.80 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 177458123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).